Publikationen von Ahmet Altun

Altun, A.; Riplinger, C.; Neese, F.; Bistoni, G.: Exploring the Accuracy Limits of PNO-Based Local Coupled-Cluster Calculations for Transition-Metal Complexes. Journal of Chemical Theory and Computation 19 (7), S. 2039 - 2047 (2023)

Schümann, J. M.; Ochmann, L.; Becker, J.; Altun, A.; Harden, I.; Bistoni, G.; Schreiner, P. R.: Exploring the Limits of Intramolecular London Dispersion Stabilization with Bulky Dispersion Energy Donors in Alkane Solution. Journal of the American Chemical Society 145 (4), S. 2093 - 2097 (2023)

Altun, A.; Neese, F.; Bistoni, G.: Open-Shell Variant of the London Dispersion-Corrected Hartree–Fock Method (HFLD) for the Quantification and Analysis of Noncovalent Interaction Energies. Journal of Chemical Theory and Computation 18 (4), S. 2292 - 2307 (2022)

Altun, A.; Ghosh, S.; Riplinger, C.; Neese, F.; Bistoni, G.: Addressing the System-Size Dependence of the Local Approximation Error in Coupled-Cluster Calculations. The Journal of Physical Chemistry A 125 (45), S. 9932 - 9939 (2021)

Altun, A.; Garcia-Ratés, M.; Neese, F.; Bistoni, G.: Unveiling the complex pattern of intermolecular interactions responsible for the stability of the DNA duplex. Chemical Science 12 (38), S. 12785 - 12793 (2021)

Altun, A.; Izsák, R.; Bistoni, G.: Local energy decomposition of coupled‐cluster interaction energies: Interpretation, benchmarks, and comparison with symmetry‐adapted perturbation theory. International Journal of Quantum Chemistry 121 (3), e26339 (2021)

Altun, A.; Neese, F.; Bistoni, G.: Extrapolation to the Limit of a Complete Pair Natural Orbital Space in Local Coupled-Cluster Calculations. Journal of Chemical Theory and Computation 16 (10), S. 6142 - 6149 (2020)

Altun, A.; Neese, F.; Bistoni, G.: HFLD: A Non-empirical London Dispersion Corrected Hartree-Fock Method for the Quantification and Analysis of Noncovalent Interaction Energies of Large Molecular Systems. Journal of Chemical Theory and Computation 15 (11), S. 5894 - 5907 (2019)

Altun, A.; Saitow, M.; Neese, F.; Bistoni, G.: Local Energy Decomposition of Open-Shell Molecular Systems in the Domain-Based Local Pair Natural Orbital Coupled Cluster Framework. Journal of Chemical Theory and Computation 15 (3), S. 1616 - 1632 (2019)

Altun, A.; Neese, F.; Bistoni, G.: Effect of Electron Correlation on Intermolecular Interactions: A Pair Natural Orbitals Coupled Cluster Based Local Energy Decomposition Study. Journal of Chemical Theory and Computation 15 (1), S. 215 - 228 (2019)

Ho, L. P.; Nasr, A.; Jones, P. G.; Altun, A.; Neese, F.; Bistoni, G.; Tamm, M.: London Dispersion Interactions in Pnictogen Cations [ECl₂]⁺ and [E=E]²⁺ (E=P, As, Sb) Supported by Anionic N-Heterocyclic Carbenes. Chemistry – A European Journal 24 (71), S. 18922 - 18932 (2018)

Altun, A.; Neese, F.; Bistoni, G.: Local energy decomposition analysis of hydrogen-bonded dimers within a domain-based pair natural orbital coupled cluster study. Beilstein Journal of Organic Chemistry 14, S. 919 - 929 (2018)

Kumar, D.; Altun, A.; Shaik, S.; Thiel, W.: Water as biocatalyst in cytochrome P450. Faraday Discussions 148, S. 373 - 383 (2011)

Altun, A.; Kumar, D.; Neese, F.; Thiel, W.: Multireference Ab Initio Quantum Mechanics/Molecular Mechanics Study on Intermediates in the Catalytic Cycle of Cytochrome P450_cam. The Journal of Physical Chemistry A 112 (50), S. 12904 - 12910 (2008)

Altun, A.; Shaik, S.; Thiel, W.: What is the active species of cytochrome P450 during camphor hydroxylation? QM/MM studies of different electronic states of compound I and of reduced and oxidized iron-oxo intermediates. Journal of the American Chemical Society 129, S. 8978 - 8987 (2007)

Zheng, J. J.; Altun, A.; Thiel, W.: Common system setup for the entire catalytic cycle of cytochrome P450_cam in quantum mechanical/molecular mechanical studies. Journal of Computational Chemistry 28, S. 2147 - 2158 (2007)

Altun, A.; Guallar, V.; Friesner, R. A.; Shaik, S.; Thiel, W.: The effect of heme environment on the hydrogen abstraction reaction of camphor in P450_cam catalysis: A QM/MM study. Journal of the American Chemical Society 128, S. 3924 - 3925 (2006)

Altun, A.; Shaik, S.; Thiel, W.: Systematic QM/MM investigation of factors that affect the cytochrome P450_cam-catalyzed hydrogen abstraction of camphor. Journal of Computational Chemistry 27, S. 1324 - 1337 (2006)

Altun, A.; Thiel, W.: Combined quantum mechanical/molecular mechanical study on the pentacoordinated ferric and ferrous cytochrome P450 _cam complexes. Journal of Physical Chemistry B 109 (3), S. 1268 - 1280 (2005)

Derat, E.; Cohen, S.; Shaik, S.; Altun, A.; Thiel, W.: Principal active species of horseradish peroxidase, compound I: A hybrid quantum mechanical/molecular mechanical study. Journal of the American Chemical Society 127 (39), S. 13611 - 13621 (2005)